2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid

C13H15F3N2O3 — CID 61180903

IUPAC2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-10(11(19)20)18-12(21)17-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHSYUGCSFKXJQJM-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.37
Rot. Bonds5

About 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid

2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid (PubChem CID 61180903) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
PubChem CID61180903
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-10(11(19)20)18-12(21)17-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHSYUGCSFKXJQJM-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
potassium 3-(furan-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoate
CID 167833870
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid (CID 61180903) is 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid is CCC(NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid?
The InChIKey is HSYUGCSFKXJQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-10(11(19)20)18-12(21)17-7-8-4-3-5-9(6-8)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid?
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61180903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).